478-92-2 (8-羟甲基-6-甲基-9,10-二氢麦角林-8-醇,8-hydroxymethyl-6-methyl-9,10-didehydro-ergolin-8-ol)

CAS号:
478-92-2
中文名称:
8-羟甲基-6-甲基-9,10-二氢麦角林-8-醇
英文名称:
8-hydroxymethyl-6-methyl-9,10-didehydro-ergolin-8-ol
分子式:
C16H18N2O2
分子量:
270.326323986053
植物源:

8-羟甲基-6-甲基-9,10-二氢麦角林-8-醇(478-92-2)名称与标识符

名称

英文别名:
8-hydroxymethyl-6-methyl-9,10-didehydro-ergolin-8-ol;9-hydroxymethyl-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-ol;Isopenniclavin;Isopenniclavine;(6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-ol;Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl-;J691.021A;Q27271756;957F5HGG0I;ERGOLINE-8-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-, (8.BETA.)-;UNII-957F5HGG0I;8-(Hydroxymethyl)-6-methyl-9,10-didehydroergolin-8-ol;Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)-;9,10-DIDEHYDRO-8.BETA.-HYDROXY-6-METHYLERGOLINE-8-METHANOL;DTXSID60963945;9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-;ERGOLINE-8.ALPHA.-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-;478-92-2;ERGOLINE-8ALPHA-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-;9,10-DIDEHYDRO-8BETA-HYDROXY-6-METHYLERGOLINE-8-METHANOL;(6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo(4,3-fg)quinolin-9-ol;(6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol;

标识符

InChIKey:
KCHBNRCSCHMJFD-GDBMZVCRSA-N
Inchi:
1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16-/m1/s1
SMILES:
O[C@]1(CO)C=C2C3C=CC=C4C=3C(=CN4)C[C@H]2N(C)C1

8-羟甲基-6-甲基-9,10-二氢麦角林-8-醇(478-92-2)物化性质

计算特性

  • 精确分子量 : 270.136827821g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 270.136827821g/mol
  • 重原子数量 : 20
  • 复杂度 : 438
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.1
  • 拓扑分子极性表面积 : 59.5Ų